(4S,8E,12S,12aR)-12-hydroxy-4-methyl-4,5,6,7,10,11,12,12a-octahydro-1H-3-benzoxecine-2,9-dione

C14H20O4 — CID 139043101

IUPAC(4S,8E,12S,12aR)-12-hydroxy-4-methyl-4,5,6,7,10,11,12,12a-octahydro-1H-3-benzoxecine-2,9-dione
SMILESC[C@H]1CCC/C=C2/C(=O)CC[C@H](O)[C@@H]2CC(=O)O1
InChIInChI=1S/C14H20O4/c1-9-4-2-3-5-10-11(8-14(17)18-9)13(16)7-6-12(10)15/h5,9,11,13,16H,2-4,6-8H2,1H3/b10-5+/t9-,11+,13-/m0/s1
InChIKeyPAMPQUYKGXKVEA-AEUVCZCDSA-N
MW252.31 g/mol
LogP1.76
Rot. Bonds

About (4S,8E,12S,12aR)-12-hydroxy-4-methyl-4,5,6,7,10,11,12,12a-octahydro-1H-3-benzoxecine-2,9-dione

(4S,8E,12S,12aR)-12-hydroxy-4-methyl-4,5,6,7,10,11,12,12a-octahydro-1H-3-benzoxecine-2,9-dione (PubChem CID 139043101) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is (4S,8E,12S,12aR)-12-hydroxy-4-methyl-4,5,6,7,10,11,12,12a-octahydro-1H-3-benzoxecine-2,9-dione.

Molecular Properties

Compound Name(4S,8E,12S,12aR)-12-hydroxy-4-methyl-4,5,6,7,10,11,12,12a-octahydro-1H-3-benzoxecine-2,9-dione
PubChem CID139043101
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Name(4S,8E,12S,12aR)-12-hydroxy-4-methyl-4,5,6,7,10,11,12,12a-octahydro-1H-3-benzoxecine-2,9-dione
SMILESC[C@H]1CCC/C=C2/C(=O)CC[C@H](O)[C@@H]2CC(=O)O1
InChIInChI=1S/C14H20O4/c1-9-4-2-3-5-10-11(8-14(17)18-9)13(16)7-6-12(10)15/h5,9,11,13,16H,2-4,6-8H2,1H3/b10-5+/t9-,11+,13-/m0/s1
InChIKeyPAMPQUYKGXKVEA-AEUVCZCDSA-N
XLogP1.76
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (4S,8E,12S,12aR)-12-hydroxy-4-methyl-4,5,6,7,10,11,12,12a-octahydro-1H-3-benzoxecine-2,9-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Sch 642305
CID 637324
(8aR,12S,12aR)-12-hydroxy-4-methyl-4,5,6,7,8,8a,12,12a-octahydro-1H-3-benzoxecine-2,9-dione
CID 23760128
(4S,8aR,12R,12aR)-12-hydroxy-4-methyl-4,5,6,7,8,8a,12,12a-octahydro-1H-3-benzoxecine-2,9-dione
CID 163045120
12-Hydroxy-4-methyl-4,5,6,7,8,8a,12,12a-octahydro-1h-3-benzoxecine-2,9-dione
CID 22297707
methyl (1R,4aR,8aR)-1-hydroxy-7-oxo-1,2,3,4,8,8a-hexahydronaphthalene-4a-carboxylate
CID 166445400
(4S,8aR,12aR)-12-hydroxy-4-methyl-4,5,6,7,8,8a,12,12a-octahydro-1H-3-benzoxecine-2,9-dione
CID 172012598
4-(5,5-Dimethyl-6-oxo-cyclohex-1-enyl)-3-hydroxymethylbutyric acid, methyl ester
CID 535313
2-(5-Hydroxy-2-octanoylcyclopent-2-en-1-yl)acetic acid
CID 145807072
2-(2-Dodecanoyl-5-hydroxycyclopent-2-en-1-yl)acetic acid
CID 145807106
(4R,8aR,12S,12aR)-12-hydroxy-4-methyl-4,5,6,7,8,8a,12,12a-octahydro-1H-3-benzoxecine-2,9-dione
CID 11715795
Ethyl 5-(2-hydroxyethyl)-2-methyl-4,7-dioxo-1,3-dihydroindene-2-carboxylate
CID 11808018
(4R,8aS,12R,12aS)-12-hydroxy-4-methyl-4,5,6,7,8,8a,12,12a-octahydro-1H-3-benzoxecine-2,9-dione
CID 22297708

Frequently Asked Questions

What is the IUPAC name of (4S,8E,12S,12aR)-12-hydroxy-4-methyl-4,5,6,7,10,11,12,12a-octahydro-1H-3-benzoxecine-2,9-dione?
The IUPAC name of (4S,8E,12S,12aR)-12-hydroxy-4-methyl-4,5,6,7,10,11,12,12a-octahydro-1H-3-benzoxecine-2,9-dione (CID 139043101) is (4S,8E,12S,12aR)-12-hydroxy-4-methyl-4,5,6,7,10,11,12,12a-octahydro-1H-3-benzoxecine-2,9-dione.
What is the SMILES notation for (4S,8E,12S,12aR)-12-hydroxy-4-methyl-4,5,6,7,10,11,12,12a-octahydro-1H-3-benzoxecine-2,9-dione?
The canonical SMILES for (4S,8E,12S,12aR)-12-hydroxy-4-methyl-4,5,6,7,10,11,12,12a-octahydro-1H-3-benzoxecine-2,9-dione is C[C@H]1CCC/C=C2/C(=O)CC[C@H](O)[C@@H]2CC(=O)O1.
What is the InChIKey of (4S,8E,12S,12aR)-12-hydroxy-4-methyl-4,5,6,7,10,11,12,12a-octahydro-1H-3-benzoxecine-2,9-dione?
The InChIKey is PAMPQUYKGXKVEA-AEUVCZCDSA-N. The full InChI is InChI=1S/C14H20O4/c1-9-4-2-3-5-10-11(8-14(17)18-9)13(16)7-6-12(10)15/h5,9,11,13,16H,2-4,6-8H2,1H3/b10-5+/t9-,11+,13-/m0/s1.
What are the key properties of (4S,8E,12S,12aR)-12-hydroxy-4-methyl-4,5,6,7,10,11,12,12a-octahydro-1H-3-benzoxecine-2,9-dione?
(4S,8E,12S,12aR)-12-hydroxy-4-methyl-4,5,6,7,10,11,12,12a-octahydro-1H-3-benzoxecine-2,9-dione has a molecular weight of 252.31 g/mol, XLogP of 1.76, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,8E,12S,12aR)-12-hydroxy-4-methyl-4,5,6,7,10,11,12,12a-octahydro-1H-3-benzoxecine-2,9-dione is sourced from PubChem (CID 139043101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).